DRAK2-IN-1, compound 16, is a potent and specific ATP-competitive inhibitor of DRAK2 with IC50 and Kis of 3 nM and 0.26 nM, respectively. DRAK2-IN-1 inhibits DRAK1 (IC50=51 nM).

Physicochemical Properties

Molecular Formula	C21H20N4O3
Molecular Weight	376.408504486084
Exact Mass	376.153
CAS #	871837-60-4
PubChem CID	136175114
Appearance	Orange to red solid powder
LogP	3.7
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Heavy Atom Count	28
Complexity	574
Defined Atom Stereocenter Count	0
SMILES	O/N=C1/C2C(=CC=CC=2)N/C/1=C1\C2C(=CC=C(NC(=O)CCCC)C=2)NC\1=O
InChi Key	ZFZLSKZDOULLMO-UHFFFAOYSA-N
InChi Code	InChI=1S/C21H20N4O3/c1-2-3-8-17(26)22-12-9-10-16-14(11-12)18(21(27)24-16)20-19(25-28)13-6-4-5-7-15(13)23-20/h4-7,9-11,23-24,27H,2-3,8H2,1H3,(H,22,26)
Chemical Name	N-[2-hydroxy-3-(3-nitroso-1H-indol-2-yl)-1H-indol-5-yl]pentanamide
HS Tariff Code	2934.99.9001
Storage	Powder-20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month
Shipping Condition	Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)

Biological Activity

References

[1]. Discovery of indirubin derivatives as new class of DRAK2 inhibitors from high throughput screening.Bioorg Med Chem Lett. 2016 Jun 1;26(11):2719-23.

Solubility Data

Solubility (In Vitro)

DMSO : ~100 mg/mL (~265.67 mM)

Solubility (In Vivo)

Solubility in Formulation 1: 5 mg/mL (13.28 mM) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), suspension solution; with sonication. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 50.0 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: 2.08 mg/mL (5.53 mM) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), suspension solution; with ultrasonication. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 20.8 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	2.6567 mL	13.2834 mL	26.5668 mL
	5 mM	0.5313 mL	2.6567 mL	5.3134 mL
	10 mM	0.2657 mL	1.3283 mL	2.6567 mL

*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.